Homogeneous nucleation of NaCl in supersaturated solutions

Literature Information

Publication Date 2021-11-05
DOI 10.1039/D1CP02093E
Impact Factor 3.676
Authors

J. R. Espinosa, M. M. Conde, J. Ramírez, P. Montero de Hijes, E. G. Noya, C. Vega, E. Sanz


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Abstract

The seeding method is an approximate approach to investigate nucleation that combines molecular dynamics simulations with classical nucleation theory. Recently, this technique has been successfully implemented in a broad range of nucleation studies. However, its accuracy is subject to the arbitrary choice of the order parameter threshold used to distinguish liquid-like from solid-like molecules. We revisit here the crystallization of NaCl from a supersaturated brine solution and show that consistency between seeding and rigorous methods, like Forward Flux Sampling (from previous work) or spontaneous crystallization (from this work), is achieved by following a mislabelling criterion to select such threshold (i.e. equaling the fraction of the mislabelled particles in the bulk parent and nucleating phases). This work supports the use of seeding to obtain fast and reasonably accurate nucleation rate estimates and the mislabelling criterion as one giving the relevant cluster size for classical nucleation theory in crystallization studies.

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DOI: 10.1039/C8CP90081G

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DOI: 10.1039/C8CP91903H

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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